run_pytest.yaml

name: CI
run-name: pytest-CI
on:
  push:
    branches: [ main ]
  pull_request:
    branches: [ main ]
jobs:
  test:
    runs-on: ubuntu-latest
    steps:
      - uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-version: '1.5.0-0'
          environment-name: 'test-env'
          create-args: >-
            python=3.9
            openmm-torch
            openmm-plumed
            py-plumed
            cp2k
            nwchem
            pip
            pytorch=1.13.1
            -c conda-forge
          init-shell: bash
          cache-environment: true
          post-cleanup: 'all'
      - uses: actions/checkout@v4
      - name: install pip dependencies and execute pytest
        run: >-
          pip install cython==0.29.36 matscipy prettytable
          pip install git+https://github.com/molmod/molmod
          pip install git+https://github.com/molmod/yaff
          pip install e3nn==0.4.4
          pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables
          pip install git+https://github.com/acesuit/MACE.git@55f7411
          pip install git+https://github.com/mir-group/nequip.git@develop --no-deps
          pip install git+https://github.com/mir-group/allegro --no-deps
          pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
          pip install 'psiflow[dev] @ git+https://github.com/molmod/psiflow.git'
          pytest --skip-gpu
        shell: micromamba-shell {0}